Chemical : (2,5-Dimethyl-1,4-phenylene)bis(phenylmethanone)
Casrn : 114627-38-2 |
MolName : (2,5-Dimethyl-1,4-phenylene)bis(phenylmethanone) |
MolecularFormula : C22H18O2 |
Smiles : Cc1cc(C(c2ccccc2)=O)c(C)cc1C(c1ccccc1)=O |
InChI : InChI=1S/C22H18O2/c1-15-13-20(22(24)18-11-7-4-8-12-18)16(2)14-19(15)21(23)17-9-5-3-6-10-17/h3-14H,1-2H3 |
InChIK : BDOCHDSWRRVXAE-UHFFFAOYSA-N |
CanonicalSyTyLFy : 29d7e6dc01b2ad78 |
TotalMolweight : 314.383 |
Molweight : 314.383 |
MonoisotopicMass : 314.13068 |
CLogP : 4.6074 |
CLogS : -6.504 |
H Acceptors : 2 |
TotalSurfaceArea : 252.8 |
Relative PSA : 0.10316 |
PolarSurfaceArea : 34.14 |
Druglikeness : -1.1727 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.58333 |
Molecula Flexibility : 0.50775 |
Molecular Complexity : 0.77872 |
Fragments : 1 |
Non HAtoms : 24 |
NonCHAtoms : 2 |
Electronegative Atoms : 2 |
Rotatable Bond : 4 |
Rings Closures : 3 |
Small Rings : 3 |
Aromatic Rings : 3 |
Aromatic Atoms : 18 |
Sp3Atoms : 2 |
Symmetricatoms : 14 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 |
| 100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 |
| 1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 |
| 1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 |
| 1000025-92-2 | none | none | none | C20H16N2O2 | 316.359 | -6.3825 |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 |
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 100007-57-6 | none | none | none | C72H113N19O24S6 | 1821.19 | -13.821 |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 |
| 1000296-70-7 | none | none | none | C19H27NO7S3 | 477.621 | 3.1322 |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 |
| 1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 |
| 100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 1000-05-1 | none | none | high | C8H26O3Si4 | 282.635 | -83.299 |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
| 1000-69-7 | high | none | low | C7H18SSn | 252.996 | -9.6969 |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000017-92-4 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
| 100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 |
| 100-01-6 | none | none | none | C6H6N2O2 | 138.126 | -7.2389 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100-91-4 | none | none | high | C17H25NO3 | 291.39 | 3.3475 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |